[2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate

C18H16N2O6 — CID 2612335

IUPAC[2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O6/c1-11-4-3-5-15(17(11)20(24)25)18(23)26-10-16(22)19-14-8-6-13(7-9-14)12(2)21/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyHFDAUUQTYLBXGS-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.90
Rot. Bonds6

About [2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate

[2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 2612335) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is [2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID2612335
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name[2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O6/c1-11-4-3-5-15(17(11)20(24)25)18(23)26-10-16(22)19-14-8-6-13(7-9-14)12(2)21/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyHFDAUUQTYLBXGS-UHFFFAOYSA-N
XLogP2.90
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612202
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233814
[2-(3-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612183
[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612100
[2-(4-acetylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578372
[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612383
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate
CID 18289708
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7234172
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569129
[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7373332
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233751

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 2612335) is [2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate is CC(=O)c1ccc(NC(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is HFDAUUQTYLBXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-11-4-3-5-15(17(11)20(24)25)18(23)26-10-16(22)19-14-8-6-13(7-9-14)12(2)21/h3-9H,10H2,1-2H3,(H,19,22).
What are the key properties of [2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 356.33 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 2612335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).